ACCESSION: MSBNK-RIKEN-PR308784
RECORD_TITLE: 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₄H₄₂O₂₀
CH$EXACT_MASS: 770.69
CH$SMILES: COC1=CC2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3
CH$LINK: INCHIKEY NMGVHLDIHNFGQB-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.77
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 769.21967

PK$SPLASH: splash10-014i-0007000900-31b4c6a427015b28272a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  55.29889 18.0 2
  82.03456 35.0 3
  121.02467 21.0 2
  134.04396 27.0 3
  145.04991 33.0 3
  146.03661 22.0 2
  150.02383 20.0 2
  161.02016 25.0 2
  165.01534 85.0 8
  165.02579 36.0 3
  170.14734 20.0 2
  189.80888 29.0 3
  191.0323 45.0 4
  193.0107 41.0 4
  193.01981 109.0 10
  194.01491 47.0 4
  197.03134 28.0 3
  200.04752 30.0 3
  203.02031 24.0 2
  207.02882 18.0 2
  218.02029 24.0 2
  240.03508 23.0 2
  241.05212 20.0 2
  244.0403 18.0 2
  244.4893 21.0 2
  254.06387 27.0 3
  256.03168 18.0 2
  261.71616 22.0 2
  269.0463 21.0 2
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  271.12436 27.0 3
  287.04364 21.0 2
  287.05527 21.0 2
  290.06552 26.0 2
  299.00574 73.0 7
  299.0217 356.0 33
  299.04239 33.0 3
  300.01208 33.0 3
  300.03247 137.0 13
  301.02103 21.0 2
  301.03433 24.0 2
  302.26746 30.0 3
  305.68008 18.0 2
  311.06213 19.0 2
  313.03415 180.0 17
  314.04251 2876.0 269
  314.24744 20.0 2
  315.04904 3786.0 354
  316.05359 724.0 68
  317.04373 39.0 4
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  325.0762 24.0 2
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  355.05084 22.0 2
  357.05432 107.0 10
  357.06601 127.0 12
  358.06766 74.0 7
  375.57239 27.0 3
  376.94266 22.0 2
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  485.51776 34.0 3
  486.37299 25.0 2
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  767.21436 25.0 2
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  768.20325 39.0 4
  769.11194 20.0 2
  769.21954 10683.0 999
//